o-Nitrobenzolsulfenylchlorid

2-Nitrobenzenesulfenyl chloride

HCID 24319CAS 7669-54-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccccc1SCl
InChIKey: NTNKNFHIAFDCSJ-UHFFFAOYSA-N
Summenformel: C6H4ClNO2S
Durchschnittliche Molmasse: 189,62 g/mol
Monoisotopische Masse: 188,96512705

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: 2-Nitrobenzenesulfenyl chloride
IUPAC: (2-nitrophenyl) thiohypochlorite
Lokaler Name: o-Nitrobenzolsulfenylchlorid
Englischer Name: 2-Nitrobenzenesulfenyl chloride
Summenformel: C6H4ClNO2S
Molmasse: 189.62

Namen und Synonyme

2-Nitrobenzenesulfenyl chloride7669-54-7Benzenesulfenyl chloride, 2-nitro-2-nitrophenylsulphenyl chlorideDTXSID4064765NPS-ClRefChem:477192DTXCID9047912231-644-22-Nitrophenylsulfenyl chlorideo-Nitrobenzenesulfenyl chloride2-nitrophenyl hypochlorothioite

Weitere Namen anzeigen

NBSC2-Nitrophenylchloro sulfide(2-Nitrophenylthio) chloride1-Nitro-2-(chlorothio)benzene2-nitro-benzenesulfenylchlorid

O-NITROPHENYLSULFENYL CHLORIDE(2-nitrophenyl) thiohypochloriteMFCD00007128Benzenesulfenyl chloride, o-nitro-o-Nitrophenylsulphenyl chlorideo-Nitrobenzenesulphenyl chloridechloro(2-nitrophenyl)thioNPS Reagent

Datenbank-Bezeichner

CAS: 7669-54-7
PubChem CID: 24319
DTXSID: DTXSID4064765
EC Number: 231-644-2
Nikkaji: J248H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 71,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 150

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesSchoenflies notation

Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-75 °C
Siedepunkt: 350 · 350.0±25.0 °C(Predicted)
Dichte: 1.492 · 1.492 (estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder or Needles
Farbe: Yellow to gold
Wasserlöslichkeit: decomposes
BRN: 473741 · 473741
InChI: InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKey: NTNKNFHIAFDCSJ-UHFFFAOYSA-N
SMILES: C1(SCl)=CC=CC=C1[N+]([O-])=O
CAS Datenbank: 7669 · 7669-54-7(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzenesulfenyl chloride, 2-nitro- (7669-54-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21383

Hazards SummaryReacts with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 2-Nitrobenzenesulfonyl chloride.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

tsca: TSCA listed
ridadr: 3261
hs_code: 29309090
risk_code: 34
hazard_code: C
safety_code: 36/39-45-36/37/39-26
hazard_class: 8
packing_group: II

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfenyl chloride, 2-nitro-: INACTIVE

Anwendungen

Verwenden2-Nitrobenzenesulfenyl Chloride is used in the synthesis of α-amino phosphonic acids

Darstellung · 1 Eintrag

synthetischeCAUTION: This chloride is explosive, and the solvent has to be removed under reduced pressure. To a 500-ml, three-necked flask equipped with a mechanical stirrer, thermometer, gas addition tube, and condenser is added 200 ml of dry carbon tetrachloride, 30 gm (0.1 mole) of 2,2'-dinitrophenyl disulfide, and 0.05 gm of iodine as a catalyst. The suspension is heated to 50-60°C, and chlorine gas is added at such a flow rate that 10 gm (0.14 mole) is added over a 2-2^-hr period at this temperature. After this time, the solid starting disulfide finally goes into solution, and the warm dark yellow solution is filtered. The solution is cooled to 5°C, and the product that crystallizes out is filtered and dried to afford 25.2-27.0 gm (66-71%), m.p. 73-74.5°C.